benzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate

C19H17Cl2N3O3 — CID 11246753

IUPACbenzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
SMILESO=C1Nc2cc(Cl)c(Cl)cc2N2CCN(C(=O)OCc3ccccc3)C[C@H]12
InChIInChI=1S/C19H17Cl2N3O3/c20-13-8-15-16(9-14(13)21)24-7-6-23(10-17(24)18(25)22-15)19(26)27-11-12-4-2-1-3-5-12/h1-5,8-9,17H,6-7,10-11H2,(H,22,25)/t17-/m1/s1
InChIKeyZSXFOCBHSKNKQB-QGZVFWFLSA-N
MW406.27 g/mol
LogP3.77
Rot. Bonds2

About benzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate

benzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate (PubChem CID 11246753) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is benzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
PubChem CID11246753
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Namebenzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
SMILESO=C1Nc2cc(Cl)c(Cl)cc2N2CCN(C(=O)OCc3ccccc3)C[C@H]12
InChIInChI=1S/C19H17Cl2N3O3/c20-13-8-15-16(9-14(13)21)24-7-6-23(10-17(24)18(25)22-15)19(26)27-11-12-4-2-1-3-5-12/h1-5,8-9,17H,6-7,10-11H2,(H,22,25)/t17-/m1/s1
InChIKeyZSXFOCBHSKNKQB-QGZVFWFLSA-N
XLogP3.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082658
benzyl (7S,9aR)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56856547
benzyl (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56858955
benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 126460691
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440407
benzyl aziridine-1-carboxylate;silane
CID 158496499
(2S)-1-benzyl-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440417
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
(4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56852261
benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate
CID 171770647
benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 54247716

Frequently Asked Questions

What is the IUPAC name of benzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?
The IUPAC name of benzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate (CID 11246753) is benzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate.
What is the SMILES notation for benzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?
The canonical SMILES for benzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate is O=C1Nc2cc(Cl)c(Cl)cc2N2CCN(C(=O)OCc3ccccc3)C[C@H]12.
What is the InChIKey of benzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?
The InChIKey is ZSXFOCBHSKNKQB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c20-13-8-15-16(9-14(13)21)24-7-6-23(10-17(24)18(25)22-15)19(26)27-11-12-4-2-1-3-5-12/h1-5,8-9,17H,6-7,10-11H2,(H,22,25)/t17-/m1/s1.
What are the key properties of benzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?
benzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate has a molecular weight of 406.27 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 11246753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).